The README File

File szabo.f
contains source for a simple HF calculation (STO-3G) with
only s orbitals for molecule HeH+ .
The source is listed in the book 'Modern Quantum Chemistry',
APPENDIX B: TWO-ELECTRON SELF-CONSISTENT-FIELD PROGRAM OF MODERN
QUANTUM CHEMISTRY by Attila Szabo and Neil S. Ostlund.
This old-fashioned fortran77 program compiles smoothly with a gfortran
compiler, even if some warnings are displayed.
For the underlying theory, please read the book...
I think that this program could be useful for students and for all
the readers that do not want to type in the program (and debug it).

File List for szabo Directory

szabo.f [18kB] :
Program contained in the book 'Modern quantum chemistry'

Instructions

install gfortran (or another fortran77 compiler)

at the commandline write:
gfortran szabo.f -o szabo.exe
(or if it does not work, try
g77 szabo.f -o szabo.exe )

launch the szabo.exe

if the file output is desired launch the program at the
commandline as: